A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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2 years ago
!!index array str
"URA"
!entry.URA.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"C" "c2" 0 1 131072 1 6 0.353000
"O" "o" 0 1 131072 2 8 -0.400000
"N" "n" 0 1 131072 3 7 -0.402000
"N1" "n" 0 1 131072 4 7 -0.402000
"H" "hn" 0 1 131072 5 1 0.212500
"H1" "hn" 0 1 131072 6 1 0.212500
"H2" "hn" 0 1 131072 7 1 0.212500
"H3" "hn" 0 1 131072 8 1 0.212500
!entry.URA.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"C" "c2" 0 -1 0.0
"O" "o" 0 -1 0.0
"N" "n" 0 -1 0.0
"N1" "n" 0 -1 0.0
"H" "hn" 0 -1 0.0
"H1" "hn" 0 -1 0.0
"H2" "hn" 0 -1 0.0
"H3" "hn" 0 -1 0.0
!entry.URA.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.URA.unit.childsequence single int
2
!entry.URA.unit.connect array int
0
0
!entry.URA.unit.connectivity table int atom1x int atom2x int flags
1 2 1
1 3 1
1 4 1
3 5 1
3 6 1
4 7 1
4 8 1
!entry.URA.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 1
"R" 1 "A" 1
"R" 1 "A" 2
"R" 1 "A" 3
"R" 1 "A" 4
"R" 1 "A" 5
"R" 1 "A" 6
"R" 1 "A" 7
"R" 1 "A" 8
!entry.URA.unit.name single str
"URA"
!entry.URA.unit.positions table dbl x dbl y dbl z
-3.939000 0.794000 0.0
-3.851000 2.013000 0.0
-5.159000 0.209000 0.0
-2.815000 0.039000 0.0
-6.015000 0.784000 0.0
-5.253000 -0.818000 0.0
-1.886000 0.485000 0.0
-2.870000 -0.990000 0.0
!entry.URA.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
0 0 0 0 0 0
!entry.URA.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"URA" 1 9 1 "?" 0
!entry.URA.unit.residuesPdbSequenceNumber array int
0
!entry.URA.unit.solventcap array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.URA.unit.velocities table dbl x dbl y dbl z
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 0.0